N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C28H31N7O3 — CID 118584274

About N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 118584274) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
• PubChem CID: 118584274
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCN(C[C@@H]4CO4)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H31N7O3/c1-37-23-7-3-2-6-22(23)28(36)30-13-18-8-10-19(11-9-18)25-24-26(29)31-17-32-27(24)35(33-25)20-5-4-12-34(14-20)15-21-16-38-21/h2-3,6-11,17,20-21H,4-5,12-16H2,1H3,(H,30,36)(H2,29,31,32)/t20?,21-/m1/s1
• InChIKey: MDOMNVRCMBULAB-BPGUCPLFSA-N
• XLogP: 3.05
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 118584274) is N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCN(C[C@@H]4CO4)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

The InChIKey is MDOMNVRCMBULAB-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-37-23-7-3-2-6-22(23)28(36)30-13-18-8-10-19(11-9-18)25-24-26(29)31-17-32-27(24)35(33-25)20-5-4-12-34(14-20)15-21-16-38-21/h2-3,6-11,17,20-21H,4-5,12-16H2,1H3,(H,30,36)(H2,29,31,32)/t20?,21-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 513.60 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 118584274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).